Reaction of Tl+ with corannulene: Experimental and theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F24%3A43928907" target="_blank" >RIV/60461373:22340/24:43928907 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.ica.2024.122138" target="_blank" >https://doi.org/10.1016/j.ica.2024.122138</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ica.2024.122138" target="_blank" >10.1016/j.ica.2024.122138</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reaction of Tl+ with corannulene: Experimental and theoretical study

Popis výsledku v původním jazyce

The interaction of Tl+ cation with corannulene was investigated by using electrospray ionization mass spectrometry (ESI-MS). It was found that the thallium cation Tl+ forms with corannulene (C20H10) two cationic complexes [Tl(C20H10)]+ and [Tl(C20H10)2]+. Quantum chemical calculations proceed by density functional theory with two different functionals (B3LYP and M06-D3) provided the most probable structures of these complexes. In the energetically most favored conformation of [Tl(C20H10)]+ complex, the Tl+ cation lies on the apex of pyramid which base is formed by the central pentagon of the convexly oriented corannulene molecule. In the [Tl(C20H10)2]+ complex the “central” cation Tl+ is situated between two molecules of the corannulene ligand. Both ligand molecules are convex to the Tl+ cation. The interaction energies, E(int), of the considered cation-π complexes [Tl(C20H10)]+ and [Tl(C20H10)2]+ were calculated to be -121.75 and -176.98 kJ/mol, respectively.

Název v anglickém jazyce

Reaction of Tl+ with corannulene: Experimental and theoretical study

Popis výsledku anglicky

The interaction of Tl+ cation with corannulene was investigated by using electrospray ionization mass spectrometry (ESI-MS). It was found that the thallium cation Tl+ forms with corannulene (C20H10) two cationic complexes [Tl(C20H10)]+ and [Tl(C20H10)2]+. Quantum chemical calculations proceed by density functional theory with two different functionals (B3LYP and M06-D3) provided the most probable structures of these complexes. In the energetically most favored conformation of [Tl(C20H10)]+ complex, the Tl+ cation lies on the apex of pyramid which base is formed by the central pentagon of the convexly oriented corannulene molecule. In the [Tl(C20H10)2]+ complex the “central” cation Tl+ is situated between two molecules of the corannulene ligand. Both ligand molecules are convex to the Tl+ cation. The interaction energies, E(int), of the considered cation-π complexes [Tl(C20H10)]+ and [Tl(C20H10)2]+ were calculated to be -121.75 and -176.98 kJ/mol, respectively.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

INORGANICA CHIMICA ACTA

ISSN

0020-1693

e-ISSN

1873-3255

Svazek periodika

569

Číslo periodika v rámci svazku

SEP 1 2024

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

9

Strana od-do

—

Kód UT WoS článku

001243153100001

EID výsledku v databázi Scopus

2-s2.0-85193450861